tert-butyl 4-{2-[4-(hydrazinecarbonyl)piperidin-1-yl]ethyl}piperazine-1-carboxylate

• ChemBase ID: 43703
• Molecular Formular: C17H33N5O3
• Molecular Mass: 355.47562
• Monoisotopic Mass: 355.25833994
• SMILES: C(=O)(N1CCN(CC1)CCN1CCC(C(=O)NN)CC1)OC(C)(C)C
• Canonical SMILES: NNC(=O)C1CCN(CC1)CCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H33N5O3/c1-17(2,3)25-16(24)22-12-10-21(11-13-22)9-8-20-6-4-14(5-7-20)15(23)19-18/h14H,4-13,18H2,1-3H3,(H,19,23)
• InChIKey: GEEWDLOQYUUIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{2-[4-(hydrazinecarbonyl)piperidin-1-yl]ethyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{2-[4-(hydrazinecarbonyl)piperidin-1-yl]ethyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-{2-[4-(hydrazinocarbonyl)piperidino]ethyl}tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-{2-[4-(hydrazinocarbonyl)piperidin-1-yl]ethyl}tetrahydro-2H-pyrazine-1-carboxylate; 4-{2-[4-(Hydrazinocarbonyl)piperidin-1-yl]ethyl}piperazine, N1-BOC protected; tert-Butyl 4-{2-[4-(hydrazinocarbonyl)piperidino]-ethyl}tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD06808601
• PubChem SID: 162048466
• PubChem CID: 18526154

CALCULATED PROPERTIES

• Acid pKa: 12.975294
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.324862
• LogD (pH = 7.4): -1.7586018
• Log P: -0.07422897
• Molar Refractivity: 98.4459 cm^3
• Polarizability: 38.19467 Å^3
• Polar Surface Area: 91.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%